LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Graphene-OH on Cu2O (110) surface

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data   	data.comb3-OHCCu
  triclinic box = (0 0 0) to (21.3 24.6 33.8162) with tilt (0 0 0)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  682 atoms

mass            1 16.0
mass            2 63.5
mass            3 1.00
mass            4 12.0
mass            5 12.0

pair_style	comb3 polar_off
pair_coeff	* * ffield.comb3 O Cu H C C
Reading potential file lib.comb3 with DATE: 2014-02-01
Reading potential file ffield.comb3 with DATE: 2014-02-01

neighbor	2.0 bin
neigh_modify	every 1 delay 0 check yes

#dump            1 all cfg 10 *.cfg mass type xs ys zs id type q
#dump_modify   	1 element O Cu H C C

fix             1 all nve
fix             2 all qeq/comb 10 1e-3 file fq.out

timestep        0.00020

thermo_style	custom step temp etotal pe evdwl ecoul press vol lx ly lz
thermo_modify	norm yes
velocity	all create 300.0 2398378
thermo	  	10
run  		100
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13
  ghost atom cutoff = 13
  binsize = 6.5, bins = 4 4 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair comb3, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.978 | 9.688 | 10.4 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz 
       0          300   -4.5167776   -4.5554988   -3.9875717  -0.56792713   -19801.669    17719.012         21.3         24.6      33.8162 
      10    467.10265   -4.5167723   -4.5770615   -4.0093169  -0.56774462    -15438.86    17719.012         21.3         24.6      33.8162 
      20    732.82159   -4.5169309   -4.6115167   -4.0435338  -0.56798291   -12197.607    17719.012         21.3         24.6      33.8162 
      30    906.42366    -4.517088   -4.6340807   -4.0657272  -0.56835345   -8825.2434    17719.012         21.3         24.6      33.8162 
      40    957.57065   -4.5172533   -4.6408475   -4.0717295  -0.56911807   -12551.812    17719.012         21.3         24.6      33.8162 
      50    920.31413    -4.517436   -4.6362215   -4.0660108  -0.57021068   -11911.093    17719.012         21.3         24.6      33.8162 
      60       1003.2   -4.5176403    -4.647124   -4.0757679  -0.57135607    1337.5658    17719.012         21.3         24.6      33.8162 
      70    1123.7779   -4.5178574   -4.6629041   -4.0904309  -0.57247327    7171.1488    17719.012         21.3         24.6      33.8162 
      80    1188.3196    -4.518095   -4.6714721   -4.0978283  -0.57364387    12411.934    17719.012         21.3         24.6      33.8162 
      90    1193.9207   -4.5183329    -4.672433   -4.0976379  -0.57479504    15405.848    17719.012         21.3         24.6      33.8162 
     100     1197.343   -4.5185478   -4.6730896   -4.0971431  -0.57594648    17853.038    17719.012         21.3         24.6      33.8162 
Loop time of 15.9617 on 4 procs for 100 steps with 682 atoms

Performance: 0.108 ns/day, 221.691 hours/ns, 6.265 timesteps/s
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2602     | 3.3385     | 4.4367     |  57.4 | 20.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09019    | 1.1876     | 2.265      |  96.2 |  7.44
Output  | 0.00035334 | 0.0005967  | 0.0013168  |   0.0 |  0.00
Modify  | 11.432     | 11.432     | 11.432     |   0.0 | 71.62
Other   |            | 0.002874   |            |       |  0.02

Nlocal:    170.5 ave 245 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    2872 ave 3583 max 2157 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  88804 ave 131817 max 47999 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 355216
Ave neighs/atom = 520.845
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:16
